LY-3023414

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
LY-3023414
DrugBank Accession Number
DB12167
Background

LY3023414 has been used in trials studying the treatment of Neoplasm, Solid Tumor, COLON CANCER, BREAST CANCER, and Advanced Cancer, among others.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 406.486
Monoisotopic: 406.200490713
Chemical Formula
C23H26N4O3
Synonyms
  • Samotolisib
External IDs
  • LY3023414

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as imidazoquinolines. These are aromatic heterocyclic compounds containing an imidazole ring fused to a quinoline ring system. In some configurations, the imidazole ring shares a nitrogen atom with the quinoline moiety.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Imidazoquinolines
Direct Parent
Imidazoquinolines
Alternative Parents
Imidazo-[4,5-c]pyridines / Pyridinones / N-substituted imidazoles / Benzenoids / Tertiary alcohols / Heteroaromatic compounds / Ureas / Dialkyl ethers / Azacyclic compounds / Organonitrogen compounds
show 3 more
Substituents
Alcohol / Aromatic alcohol / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Dialkyl ether / Ether / Heteroaromatic compound / Hydrocarbon derivative
show 14 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
C88817F47Y
CAS number
1386874-06-1
InChI Key
ACCFLVVUVBJNGT-AWEZNQCLSA-N
InChI
InChI=1S/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3/t14-/m0/s1
IUPAC Name
8-[5-(2-hydroxypropan-2-yl)pyridin-3-yl]-1-[(2S)-2-methoxypropyl]-3-methyl-1H,2H,3H-imidazo[4,5-c]quinolin-2-one
SMILES
CO[C@@H](C)CN1C(=O)N(C)C2=C1C1=CC(=CC=C1N=C2)C1=CC(=CN=C1)C(C)(C)O

References

General References
Not Available
PubChem Compound
57519748
PubChem Substance
347828457
ChemSpider
35142771
ChEMBL
CHEMBL4297181
ZINC
ZINC000143116580

Clinical Trials

Clinical Trials

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0883 mg/mLALOGPS
logP2.36ALOGPS
logP2.12Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)14.34Chemaxon
pKa (Strongest Basic)4.31Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area78.79 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity114.46 m3·mol-1Chemaxon
Polarizability44.34 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0005900000-d69a1636c1ddbff1d4d3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0006900000-f9758dfce43a4391c10c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-07vi-0009000000-9761984d9508a6683c46
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-2009200000-7afa55f54bb1146f5904
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1039000000-456bdb8a99726fbc5e6b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0029000000-0952c068b7a9a0c588ce
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-195.24373
predicted
DeepCCS 1.0 (2019)
[M+H]+197.6393
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.55182
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:31 / Updated at December 01, 2022 11:27